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CHEMBLOCK-ZINC00708180

 MMsINC code: MMs00506992
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ncccc2)c1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C23H23N3O2S/c1-14-6-5-7-16(12-14)21(27)26-23-20(17-10-9-15(2)13-18(17)29-23)22(28)25-19-8-3-4-11-24-19/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,26,27)(H,24,25,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=94.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.42094  SlogP: 5.08086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043539  Sterimol/B1: 2.43739  Sterimol/B2: 3.60259  Sterimol/B3: 3.98784
  Sterimol/B4: 11.7026  Sterimol/L: 17.7811 
 
 Surface and Volume Properties
  Accessible surface: 694.383  Positive charged surface: 433.351  Negative charged surface: 261.032  Volume: 387.125
  Hydrophobic surface: 599.232  Hydrophilic surface: 95.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.